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Information card for entry 7111553
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7111553.cif |
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Original paper (by DOI) | HTML |
Formula | C29 H46 Ir N O P2 |
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Calculated formula | C29 H46 Ir N O P2 |
SMILES | [IrH]12(C#[O])([P](c3c(N2c2c([P]1(C(C)C)C(C)C)cc(cc2)C)ccc(c3)C)(C(C)C)C(C)C)CC |
Title of publication | Decarbonylation of ethanol to methane, carbon monoxide and hydrogen by a [PNP]Ir complex |
Authors of publication | Melnick, Jonathan G.; Radosevich, Alexander T.; Villagrán, Dino; Nocera, Daniel G. |
Journal of publication | Chemical Communications |
Year of publication | 2010 |
Journal volume | 46 |
Journal issue | 1 |
Pages of publication | 79 - 81 |
a | 14.7286 ± 0.0013 Å |
b | 12.3197 ± 0.0011 Å |
c | 16.025 ± 0.0014 Å |
α | 90° |
β | 90.754 ± 0.002° |
γ | 90° |
Cell volume | 2907.5 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0293 |
Residual factor for significantly intense reflections | 0.0226 |
Weighted residual factors for significantly intense reflections | 0.0529 |
Weighted residual factors for all reflections included in the refinement | 0.0565 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7111553.html
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Users of the data should acknowledge the original authors of the
structural data.